3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline

C33H29F3N4S — CID 129131680

IUPAC3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
SMILESCCc1nc2ccc(C(C)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C)c1Cc1cc2ccccc2s1
InChIInChI=1S/C33H29F3N4S/c1-5-27-26(16-24-14-21-8-6-7-9-29(21)41-24)20(2)25-15-22(10-12-28(25)39-27)32(3,31-18-37-19-40(31)4)23-11-13-30(38-17-23)33(34,35)36/h6-15,17-19H,5,16H2,1-4H3
InChIKeyCFVARVPLKSPTGX-UHFFFAOYSA-N
MW570.68 g/mol
LogP8.41
Rot. Bonds6

About 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline

3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline (PubChem CID 129131680) has the molecular formula C33H29F3N4S and a molecular weight of 570.68 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline.

Molecular Properties

Compound Name3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
PubChem CID129131680
Molecular FormulaC33H29F3N4S
Molecular Weight570.68 g/mol
Exact Mass570.21
IUPAC Name3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
SMILESCCc1nc2ccc(C(C)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C)c1Cc1cc2ccccc2s1
InChIInChI=1S/C33H29F3N4S/c1-5-27-26(16-24-14-21-8-6-7-9-29(21)41-24)20(2)25-15-22(10-12-28(25)39-27)32(3,31-18-37-19-40(31)4)23-11-13-30(38-17-23)33(34,35)36/h6-15,17-19H,5,16H2,1-4H3
InChIKeyCFVARVPLKSPTGX-UHFFFAOYSA-N
XLogP8.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzo[b]thiophen-2-yl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11656831
2-[[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 14013470
2-Benzo[b]thiophen-3-yl-5-imidazol-1-ylmethyl-pyridine
CID 57329787
3-(6-Quinolylmethyl)-6-(2-thienyl)[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57405873
6-[Difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinoline
CID 57406400
2-Benzo[b]thiophen-2-yl-5-imidazol-1-ylmethyl-pyridine
CID 70685192
3-(3,4-Dimethylphenyl)-2-thiophen-2-yl-4,5-dihydroimidazo[1,2-a]quinolin-10-ium bromide
CID 16196165
6-[(8-Fluoro-6-thiophen-3-ylimidazo[1,2-a]pyridin-3-yl)methyl]quinoline
CID 122179433
1-Quinolin-6-yl-8-thiophen-3-ylimidazo[4,5-c][1,7]naphthyridine
CID 134132267
2-[4-(8-Thiophen-3-ylimidazo[4,5-c][1,7]naphthyridin-1-yl)phenyl]acetonitrile
CID 134148617
1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-(quinolin-8-ylmethyl)imidazole-4-sulfonamide
CID 66907108
6-(1-methyl-5-indolyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
CID 44142051

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline?
The IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline (CID 129131680) is 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline.
What is the SMILES notation for 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline?
The canonical SMILES for 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline is CCc1nc2ccc(C(C)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(C)c1Cc1cc2ccccc2s1.
What is the InChIKey of 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline?
The InChIKey is CFVARVPLKSPTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4S/c1-5-27-26(16-24-14-21-8-6-7-9-29(21)41-24)20(2)25-15-22(10-12-28(25)39-27)32(3,31-18-37-19-40(31)4)23-11-13-30(38-17-23)33(34,35)36/h6-15,17-19H,5,16H2,1-4H3.
What are the key properties of 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline?
3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline has a molecular weight of 570.68 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline is sourced from PubChem (CID 129131680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).